3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid

C19H23N3O2 — CID 56905480

IUPAC3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid
SMILESNc1ncccc1CN1CCC(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H23N3O2/c20-18-17(5-2-8-21-18)13-22-9-6-14(7-10-22)11-15-3-1-4-16(12-15)19(23)24/h1-5,8,12,14H,6-7,9-11,13H2,(H2,20,21)(H,23,24)
InChIKeyOYSRTHFQBVNIFL-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.82
Rot. Bonds5

About 3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid

3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 56905480) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID56905480
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid
SMILESNc1ncccc1CN1CCC(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H23N3O2/c20-18-17(5-2-8-21-18)13-22-9-6-14(7-10-22)11-15-3-1-4-16(12-15)19(23)24/h1-5,8,12,14H,6-7,9-11,13H2,(H2,20,21)(H,23,24)
InChIKeyOYSRTHFQBVNIFL-UHFFFAOYSA-N
XLogP2.82
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95708664
3-[(4-benzylpiperidin-1-yl)methyl]-N-cyclopropylbenzamide
CID 42850889
3-(pyrrolidin-1-ylmethyl)pyridin-2-amine
CID 62470567
2-[(3S)-1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725244
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
3-(piperidin-1-ylmethyl)pyridin-2-amine
CID 18771814
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95727767
3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95727206
N-benzyl-3-[(4-benzylpiperidin-1-yl)methyl]benzamide
CID 42850884
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid (CID 56905480) is 3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid is Nc1ncccc1CN1CCC(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is OYSRTHFQBVNIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c20-18-17(5-2-8-21-18)13-22-9-6-14(7-10-22)11-15-3-1-4-16(12-15)19(23)24/h1-5,8,12,14H,6-7,9-11,13H2,(H2,20,21)(H,23,24).
What are the key properties of 3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid?
3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 56905480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).